5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H12Cl2F3NO3S — CID 23642252

IUPAC5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCS(=O)(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H12Cl2F3NO3S/c1-27(24,25)14-4-2-10(3-5-14)15-9-16(26-23-15,17(20,21)22)11-6-12(18)8-13(19)7-11/h2-8H,9H2,1H3
InChIKeyOTUOFTSACPTULD-UHFFFAOYSA-N
MW438.25 g/mol
LogP4.98
Rot. Bonds3

About 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 23642252) has the molecular formula C17H12Cl2F3NO3S and a molecular weight of 438.25 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID23642252
Molecular FormulaC17H12Cl2F3NO3S
Molecular Weight438.25 g/mol
Exact Mass436.99
IUPAC Name5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCS(=O)(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H12Cl2F3NO3S/c1-27(24,25)14-4-2-10(3-5-14)15-9-16(26-23-15,17(20,21)22)11-6-12(18)8-13(19)7-11/h2-8H,9H2,1H3
InChIKeyOTUOFTSACPTULD-UHFFFAOYSA-N
XLogP4.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 23642252) is 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is CS(=O)(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is OTUOFTSACPTULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO3S/c1-27(24,25)14-4-2-10(3-5-14)15-9-16(26-23-15,17(20,21)22)11-6-12(18)8-13(19)7-11/h2-8H,9H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 438.25 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 23642252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).